N-cyclopropyl-N-(1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 448303
• 分子式: C29H32FN3O
• 平均质量: 457.5822832
• 单一同位素质量: 457.25294088
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2cc(F)ccc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C29H32FN3O/c30-25-10-6-9-23(19-25)21-32-17-14-24(15-18-32)28(20-22-7-2-1-3-8-22)33(26-12-13-26)29(34)27-11-4-5-16-31-27/h1-11,16,19,24,26,28H,12-15,17-18,20-21H2
• InChIKey: YCVDOJOJAFQQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(3-fluorobenzyl)-4-piperidinyl]-2-phenylethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.691514
• LogD (pH = 7.4): 4.46566
• Log P: 5.332464
• 摩尔折射率: 133.748 cm^3
• 极化性: 51.433834 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8